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update CP2K easyblock w.r.t. running regtest for CP2K v8.1 #2350

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boegel
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@boegel boegel commented Feb 26, 2021

(created using eb --new-pr)

@boegel boegel added this to the next release (4.3.4?) milestone Feb 26, 2021
@boegel boegel added the update label Feb 26, 2021
@boegel boegel changed the title stop using -nosvn option for CP2K regtest (removed in CP2K 8.1) update CP2K easyblock w.r.t. running regtest for CP2K v8.1 Feb 26, 2021
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Test report by @boegelbot

Overview of tested easyconfigs (in order)

  • SUCCESS CP2K-5.1-intel-2020a.eb
  • SUCCESS CP2K-6.1-intel-2020a.eb
  • SUCCESS CP2K-7.1-foss-2020b.eb
  • SUCCESS CP2K-7.1-intel-2020b.eb

Build succeeded for 4 out of 4 (4 easyconfigs in total)
generoso-x-2 - Linux centos linux 8.2.2004, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/d3f29bb8abcb6ba9ac8094c2440ac372 for a full test report.

regtest_cmd = "%s -nosvn -nobuild -config %s" % (regtest_script, cfg_fn)
regtest_cmd = [regtest_script, '-nobuild', '-config', cfg_fn]
if LooseVersion(self.version) < LooseVersion('8.0'):
# -nosvn option was removed in CP2K 8.1
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it was already removed in 7.1, but just shows a warning there, so should be fine

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It was deprecated in 7.1, yeah, but that doesn't cause any actual trouble...

Should I change the version check to < 7.0?

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you could, or you could change the comment to say '-nosvn is not allowed in CP2K 8.1' or something like that.
both are fine to me

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fixed in 31f917b

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boegel commented Mar 2, 2021

Test report by @boegel

Overview of tested easyconfigs (in order)

  • SUCCESS CP2K-7.1-foss-2020b.eb
  • SUCCESS CP2K-7.1-intel-2020a.eb

Build succeeded for 2 out of 2 (2 easyconfigs in total)
node3113.skitty.os - Linux centos linux 7.9.2009, x86_64, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz, Python 3.6.8
See https://gist.github.com/84662ed1867bc114c29f0e429a867562 for a full test report.

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lgtm

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smoors commented Mar 2, 2021

Going in, thanks @boegel!

@smoors smoors merged commit ad41a22 into easybuilders:develop Mar 2, 2021
@boegel boegel deleted the 20210226202828_new_pr_EOpktFSOOx branch March 2, 2021 20:02
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3 participants